Disulfoton_CONF319_water

Title:	Disulfoton_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384489
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF319_water
S	-0.011127	-0.620839	-1.764744
S	-4.050342	-0.993800	0.066684
S	0.174104	1.413529	0.995189
P	1.090497	0.228527	-0.224288
O	1.783768	-1.047417	0.440590
O	2.312049	0.860132	-1.044700
C	-1.454856	-1.291213	-0.848425
C	-2.601136	-0.301864	-0.785938
C	2.343788	-1.024259	1.769259
C	2.240794	2.149478	-1.684929
C	-3.826441	-0.374314	1.761855
C	3.618081	-0.219554	1.847388
C	3.626510	2.740092	-1.720673
C	-2.671680	-0.985183	2.529939
H	-1.129651	-1.616422	0.138425
H	-1.743054	-2.185396	-1.401036
H	-2.921674	-0.039810	-1.794684
H	-2.303228	0.620319	-0.286571
H	1.595965	-0.648584	2.469913
H	2.528879	-2.070422	2.005918
H	1.844044	2.014149	-2.692616
H	1.556992	2.799784	-1.135601
H	-3.739580	0.712844	1.724711
H	-4.772204	-0.596998	2.259293
H	3.443379	0.844721	1.688090
H	4.046525	-0.335817	2.843093
H	4.355966	-0.565651	1.123814
H	4.319313	2.110499	-2.279046
H	3.587910	3.712059	-2.212048
H	4.020012	2.887827	-0.714878
H	-2.673720	-0.613997	3.556817
H	-2.746362	-2.071678	2.564242
H	-1.709250	-0.718017	2.094157

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P4	2.075573
S1	C7	1.836680
S2	C8	1.818224
S2	C11	1.818653
S3	P4	1.931613
P4	O6	1.601309
P4	O5	1.597098
O5	C9	1.442054
O6	C10	1.441313
C7	H15	1.088757
C7	H16	1.089954
C7	C8	1.515478
C8	H18	1.090201
C8	H17	1.090406
C9	C12	1.509131
C9	H20	1.088450
C9	H19	1.091461
C10	C13	1.506755
C10	H22	1.091899
C10	H21	1.091402
C11	H23	1.091255
C11	H24	1.091559
C11	C14	1.515449
C12	H26	1.090188
C12	H25	1.090219
C12	H27	1.089870
C13	H30	1.090089
C13	H29	1.089798
C13	H28	1.090020
C14	H31	1.091907
C14	H33	1.089750
C14	H32	1.089599

Solvation input


CPCM Dielectric	-0.01786904Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87196888	Eh
Nuclear Repulsion	1532.58530240	Eh
Electronic Energy	-3535.45727129	Eh
One Electron Energy	-5808.57337916	Eh
Two Electron Energy	2273.11610787	Eh
Potential Energy	-4000.73000862	Eh
Kinetic Energy	1997.85803974	Eh
Virial Ratio	2.00250965
Dispersion correction	-0.015679804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.43844	-5.42294	1.01550
y	3.14683	-2.99329	0.15354
z	9.22023	-8.89163	0.32859
μ [Debye]			2.74090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87196888	Eh
Final Single Point Energy	-2002.88764869
CPCM Dielectric	-0.01786904	Eh
Nuclear Repulsion	1532.5853024	Eh
Dispersion correction	-0.015679804	Eh

Report data

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